Ni6Cl7

传统材料 TRA

MP-ID: mp-1022720 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ni6Cl7

MP-ID

mp-1022720

Elements

Sites

Density

4.6397

g/cm³

Volume

429.71

Å³

Cell a

6.0610

Cell b

6.9905

Cell c

10.6331

α Angle

89.60

β Angle

95.90

γ Angle

106.43

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.36	10.5739	1.7	(0,0,1)
15.33	5.7812	5.0	(1,0,0)
15.49	5.7218	11.5	(0,1,-1)
15.82	5.6030	5.9	(0,1,1)
16.69	5.3133	2.6	(1,0,-1)
16.77	5.2869	5.5	(0,0,2)
17.18	5.1615	2.9	(1,-1,0)
18.25	4.8618	8.1	(1,0,1)
18.55	4.7841	8.2	(1,-1,-1)
19.71	4.5053	2.3	(1,-1,1)
21.55	4.1235	4.0	(1,0,-2)
21.65	4.1051	1.6	(0,1,2)
22.99	3.8687	4.0	(1,1,0)
23.82	3.7356	1.2	(1,1,-1)
25.01	3.5604	4.2	(1,-1,2)
25.27	3.5246	2.9	(0,0,3)
26.60	3.3516	1.3	(0,2,0)
26.69	3.3396	1.8	(1,-2,0)
29.58	3.0197	2.2	(1,-1,-3)
29.74	3.0044	1.0	(1,1,2)
29.99	2.9794	1.8	(2,-1,0)
31.08	2.8779	7.6	(1,0,3)
31.13	2.8728	7.2	(1,-2,-2)
31.21	2.8661	7.4	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.46149

eV/atom

Energy/atom

-4.12461

eV/atom

Energy above Hull

0.3758

eV/atom

Uncorrected Energy

-3.7940

eV/atom

Volume/atom

16.53

Å³

c/a Ratio

1.7543

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.538

Element Family

N/A

Solute Fraction

0.462

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.439

Family

Binary Alloy

Matrix Element

Cl · 0.538

Related Tasks

Related computation task IDs (1)

aaadzqla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022720

Reference Citation

The crystal structure and related material properties of Ni6Cl7 were obtained from the Materials Project database (MP-ID: mp-1022720, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ni6Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06102900
_cell_length_b   6.99050140
_cell_length_c   10.63313290
_cell_angle_alpha   89.60090544
_cell_angle_beta   95.90488244
_cell_angle_gamma   106.43160328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni6Cl7
_chemical_formula_sum   'Ni12 Cl14'
_cell_volume   429.71323356
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ni  Ni0  1  0.78744200  0.57276700  0.07274800  1.0
  Ni  Ni1  1  0.78718400  0.07070000  0.06596500  1.0
  Ni  Ni2  1  0.64447900  0.78742900  0.78389700  1.0
  Ni  Ni3  1  0.35552100  0.21257100  0.21610300  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni6  1  0.21255800  0.42723300  0.92725200  1.0
  Ni  Ni7  1  0.21281600  0.92930000  0.93403500  1.0
  Ni  Ni8  1  0.07527000  0.63867100  0.64519100  1.0
  Ni  Ni9  1  0.07623800  0.15165100  0.65087800  1.0
  Ni  Ni10  1  0.92473000  0.36132900  0.35480900  1.0
  Ni  Ni11  1  0.92376200  0.84834900  0.34912200  1.0
  Cl  Cl12  1  0.95046900  0.10628400  0.85504400  1.0
  Cl  Cl13  1  0.64356000  0.53215400  0.28716800  1.0
  Cl  Cl14  1  0.64982700  0.03815000  0.30479000  1.0
  Cl  Cl15  1  0.78456200  0.81132600  0.57908600  1.0
  Cl  Cl16  1  0.79761200  0.32464100  0.57112100  1.0
  Cl  Cl17  1  0.50852000  0.76006200  0.98487100  1.0
  Cl  Cl18  1  0.49148000  0.23993800  0.01512900  1.0
  Cl  Cl19  1  0.35644000  0.46784600  0.71283200  1.0
  Cl  Cl20  1  0.35017300  0.96185000  0.69521000  1.0
  Cl  Cl21  1  0.05266300  0.38094100  0.13607800  1.0
  Cl  Cl22  1  0.04953100  0.89371600  0.14495600  1.0
  Cl  Cl23  1  0.20238800  0.67535900  0.42887900  1.0
  Cl  Cl24  1  0.21543800  0.18867400  0.42091400  1.0
  Cl  Cl25  1  0.94733700  0.61905900  0.86392200  1.0

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